GENERAL INFO

Title: 000242263
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146163
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H8ClN5
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1004.59251640 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9930 2.6035 -0.0100 2.7865

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.4204 -84.7072 -82.7797 -2.1201 -3.1192 0.2354

JOB |

Energies

Energy Value Units
SCF Done: -1004.59249821 Eh
Zero-point correction 0.156475 Eh
Thermal correction to Energy 0.167724 Eh
Thermal correction to Enthalpy 0.168668 Eh
Thermal correction to Gibbs Free Energy 0.117750 Eh
Sum of electronic and zero-point Energies -1004.436023 Eh
Sum of electronic and thermal Energies -1004.424774 Eh
Sum of electronic and thermal Enthalpies -1004.423830 Eh
Sum of electronic and thermal Free Energies -1004.474748 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2148 2.4871 -0.3191 2.7863

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.6589 -84.1222 -82.8954 -1.4650 -2.8972 0.8117

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